# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:45:57 2021
#   Inital geometry file: a 58 line input string
#   Ligand name: (1S)-1-(4-nitrophenyl)ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)c1ccc(cc1)[N+]([O-])=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 R8P  R8P  (1S)-1-(4-nitrophenyl)ethan-1-ol  ligand  21  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_R8P
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 R8P  C4  C  CR16   0  -0.253  25.2378   1.8742  60.1619
 R8P  C5  C  CR6    0   0.235  26.1993   1.0359  59.6130
 R8P  C6  C  CR16   0  -0.248  25.8509  -0.1585  59.0010
 R8P  C7  C  CR16   0  -0.303  24.5153  -0.5189  58.9385
 R8P  O1  O  O     -1  -0.382  27.8757   2.4754  60.1992
 R8P  N   N  N      1   0.330  27.5983   1.4198  59.6788
 R8P  O   O  O      0  -0.382  28.4195   0.6656  59.2109
 R8P  C3  C  CR16   0  -0.286  23.9103   1.4982  60.0887
 R8P  C2  C  CR6    0   0.096  23.5311   0.3022  59.4814
 R8P  C1  C  CH1    0   0.009  22.0747  -0.0853  59.4711
 R8P  O2  O  OH1    0  -0.664  21.8662  -1.0147  58.4369
 R8P  C   C  CH3    0  -0.693  21.6729  -0.6426  60.8346
 R8P  H1  H  HCR6   0   0.296  25.5084   2.8065  60.6353
 R8P  H2  H  HCR6   0   0.295  26.6013  -0.8076  58.5737
 R8P  H3  H  HCR6   0   0.272  24.2489  -1.4505  58.4603
 R8P  H4  H  HCR6   0   0.271  23.1554   2.1515  60.5091
 R8P  H5  H  HCH1   0   0.228  21.4891   0.8279  59.2932
 R8P  H6  H  HOH1   0   0.459  20.9637  -1.3423  58.5013
 R8P  H7  H  HCH3   0   0.240  21.8271   0.0984  61.6188
 R8P  H8  H  HCH3   0   0.243  20.6148  -0.9118  60.8416
 R8P  H9  H  HCH3   0   0.237  22.2573  -1.5297  61.0833

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 R8P  O2  C1  single    1.406  0.020  1.406
 R8P  O   N   double    1.209  0.020  1.209
 R8P  O1  N   single    1.209  0.020  1.209
 R8P  N   C5  single    1.452  0.020  1.452
 R8P  C6  C7  aromatic  1.385  0.020  1.385
 R8P  C6  C5  aromatic  1.387  0.020  1.387
 R8P  C7  C2  aromatic  1.392  0.020  1.392
 R8P  C1  C2  single    1.507  0.020  1.507
 R8P  C1  C   single    1.527  0.020  1.527
 R8P  C5  C4  aromatic  1.389  0.020  1.389
 R8P  C2  C3  aromatic  1.394  0.020  1.394
 R8P  C4  C3  aromatic  1.382  0.020  1.382
 R8P  C4  H1  single    0.930  0.020  1.080
 R8P  C6  H2  single    0.930  0.020  1.080
 R8P  C7  H3  single    0.930  0.020  1.080
 R8P  C3  H4  single    0.930  0.020  1.080
 R8P  C1  H5  single    0.970  0.020  1.090
 R8P  O2  H6  single    0.850  0.020  0.980
 R8P  C   H7  single    0.970  0.020  1.090
 R8P  C   H8  single    0.970  0.020  1.090
 R8P  C   H9  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 R8P  H1  C4  C3  119.93  3.000
 R8P  H1  C4  C5  121.38  3.000
 R8P  C3  C4  C5  118.69  3.000
 R8P  N   C5  C6  119.32  3.000
 R8P  C6  C5  C4  121.36  3.000
 R8P  N   C5  C4  119.31  3.000
 R8P  H2  C6  C7  119.72  3.000
 R8P  H2  C6  C5  121.17  3.000
 R8P  C7  C6  C5  119.11  3.000
 R8P  H3  C7  C2  120.45  3.000
 R8P  H3  C7  C6  118.83  3.000
 R8P  C2  C7  C6  120.72  3.000
 R8P  O   N   O1  123.73  3.000
 R8P  O1  N   C5  118.11  3.000
 R8P  O   N   C5  118.16  3.000
 R8P  H4  C3  C2  119.80  3.000
 R8P  H4  C3  C4  119.00  3.000
 R8P  C2  C3  C4  121.20  3.000
 R8P  C1  C2  C3  119.11  3.000
 R8P  C3  C2  C7  118.93  3.000
 R8P  C1  C2  C7  121.94  3.000
 R8P  H5  C1  C   107.92  3.000
 R8P  H5  C1  O2  110.55  3.000
 R8P  C   C1  O2  112.12  3.000
 R8P  H5  C1  C2  107.60  3.000
 R8P  C   C1  C2  110.01  3.000
 R8P  O2  C1  C2  108.56  3.000
 R8P  H6  O2  C1  108.35  3.000
 R8P  H9  C   H8  108.49  3.000
 R8P  H9  C   H7  108.24  3.000
 R8P  H8  C   H7  107.46  3.000
 R8P  H9  C   C1  111.07  3.000
 R8P  H8  C   C1  110.54  3.000
 R8P  H7  C   C1  110.93  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 R8P  CONST_01  C7  C6  C5  C4    0.00  0.0  0
 R8P  CONST_02  C7  C2  C3  C4    0.00  0.0  0
 R8P  CONST_03  C2  C7  C6  C5    0.00  0.0  0
 R8P  CONST_04  C2  C3  C4  C5    0.00  0.0  0
 R8P  CONST_05  C3  C2  C7  C6    0.00  0.0  0
 R8P  CONST_06  C3  C4  C5  C6    0.00  0.0  0
 R8P  CONST_07  C1  C2  C3  C4  180.00  0.0  0
 R8P  CONST_08  C1  C2  C7  C6  180.00  0.0  0
 R8P  CONST_09  N   C5  C6  C7  180.00  0.0  0
 R8P  CONST_10  C3  C4  C5  N   180.00  0.0  0
 R8P  CONST_11  H2  C6  C5  C4  180.00  0.0  0
 R8P  CONST_12  H3  C7  C6  C5  180.00  0.0  0
 R8P  CONST_13  H4  C3  C4  C5  180.00  0.0  0
 R8P  CONST_14  H1  C4  C5  C6  180.00  0.0  0
 R8P  CONST_15  O   N   C5  C4  180.00  0.0  0
 R8P  CONST_16  O1  N   C5  C4    0.00  0.0  0
 R8P  CONST_17  O   N   C5  C6    0.00  0.0  0
 R8P  CONST_18  O1  N   C5  C6  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 R8P  chir_01  C1  O2  C2  C  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 R8P  plan-1  C4  0.020
 R8P  plan-1  C5  0.020
 R8P  plan-1  C6  0.020
 R8P  plan-1  C7  0.020
 R8P  plan-1  N   0.020
 R8P  plan-1  C3  0.020
 R8P  plan-1  C2  0.020
 R8P  plan-1  C1  0.020
 R8P  plan-1  H1  0.020
 R8P  plan-1  H2  0.020
 R8P  plan-1  H3  0.020
 R8P  plan-1  H4  0.020
 R8P  plan-2  C5  0.020
 R8P  plan-2  O1  0.020
 R8P  plan-2  N   0.020
 R8P  plan-2  O   0.020

